ethyl 5-(2-aminophenyl)sulfanylpentanoate

C13H19NO2S — CID 139687059

IUPACethyl 5-(2-aminophenyl)sulfanylpentanoate
SMILESCCOC(=O)CCCCSc1ccccc1N
InChIInChI=1S/C13H19NO2S/c1-2-16-13(15)9-5-6-10-17-12-8-4-3-7-11(12)14/h3-4,7-8H,2,5-6,9-10,14H2,1H3
InChIKeyUTWGILGFSOYRJV-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.09
Rot. Bonds7

About ethyl 5-(2-aminophenyl)sulfanylpentanoate

ethyl 5-(2-aminophenyl)sulfanylpentanoate (PubChem CID 139687059) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 5-(2-aminophenyl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 5-(2-aminophenyl)sulfanylpentanoate
PubChem CID139687059
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 5-(2-aminophenyl)sulfanylpentanoate
SMILESCCOC(=O)CCCCSc1ccccc1N
InChIInChI=1S/C13H19NO2S/c1-2-16-13(15)9-5-6-10-17-12-8-4-3-7-11(12)14/h3-4,7-8H,2,5-6,9-10,14H2,1H3
InChIKeyUTWGILGFSOYRJV-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminophenyl)sulfanylpentanoate?
The IUPAC name of ethyl 5-(2-aminophenyl)sulfanylpentanoate (CID 139687059) is ethyl 5-(2-aminophenyl)sulfanylpentanoate.
What is the SMILES notation for ethyl 5-(2-aminophenyl)sulfanylpentanoate?
The canonical SMILES for ethyl 5-(2-aminophenyl)sulfanylpentanoate is CCOC(=O)CCCCSc1ccccc1N.
What is the InChIKey of ethyl 5-(2-aminophenyl)sulfanylpentanoate?
The InChIKey is UTWGILGFSOYRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-16-13(15)9-5-6-10-17-12-8-4-3-7-11(12)14/h3-4,7-8H,2,5-6,9-10,14H2,1H3.
What are the key properties of ethyl 5-(2-aminophenyl)sulfanylpentanoate?
ethyl 5-(2-aminophenyl)sulfanylpentanoate has a molecular weight of 253.37 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminophenyl)sulfanylpentanoate is sourced from PubChem (CID 139687059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).